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16-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID fd63c5ae-cca1-43ef-a133-f64b29ed3dac
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 16-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC(C)CCC(C(C)C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
SMILES (Isomeric) CC(C)CCC(C(C)C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
InChI InChI=1S/C39H64O13/c1-18(2)6-9-25(43)19(3)29-26(15-24-22-8-7-20-14-21(42)10-12-38(20,4)23(22)11-13-39(24,29)5)49-37-34(48)35(31(45)28(17-41)51-37)52-36-33(47)32(46)30(44)27(16-40)50-36/h14,18-19,22-37,40-41,43-48H,6-13,15-17H2,1-5H3
InChI Key NXVWBZXHTKSVPO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O13
Molecular Weight 740.90 g/mol
Exact Mass 740.43469209 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.19
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8258 82.58%
Caco-2 - 0.8801 88.01%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8432 84.32%
OATP2B1 inhibitior - 0.7178 71.78%
OATP1B1 inhibitior + 0.8826 88.26%
OATP1B3 inhibitior - 0.3515 35.15%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior - 0.6423 64.23%
P-glycoprotein inhibitior + 0.7109 71.09%
P-glycoprotein substrate - 0.5335 53.35%
CYP3A4 substrate + 0.7469 74.69%
CYP2C9 substrate - 0.7956 79.56%
CYP2D6 substrate - 0.8844 88.44%
CYP3A4 inhibition - 0.9446 94.46%
CYP2C9 inhibition - 0.8769 87.69%
CYP2C19 inhibition - 0.9253 92.53%
CYP2D6 inhibition - 0.9396 93.96%
CYP1A2 inhibition - 0.9147 91.47%
CYP2C8 inhibition + 0.4819 48.19%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6051 60.51%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9267 92.67%
Skin irritation - 0.5396 53.96%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.8461 84.61%
Human Ether-a-go-go-Related Gene inhibition + 0.7529 75.29%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6884 68.84%
skin sensitisation - 0.9029 90.29%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.9678 96.78%
Acute Oral Toxicity (c) III 0.6642 66.42%
Estrogen receptor binding + 0.7515 75.15%
Androgen receptor binding + 0.7752 77.52%
Thyroid receptor binding - 0.6065 60.65%
Glucocorticoid receptor binding + 0.6104 61.04%
Aromatase binding + 0.6832 68.32%
PPAR gamma + 0.6663 66.63%
Honey bee toxicity - 0.6641 66.41%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9477 94.77%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.15% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.84% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.75% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.27% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.09% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.39% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.28% 98.95%
CHEMBL1871 P10275 Androgen Receptor 92.54% 96.43%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.41% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.14% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.13% 89.00%
CHEMBL4581 P52732 Kinesin-like protein 1 87.26% 93.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.11% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.62% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.05% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.32% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.21% 92.78%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.70% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 81.97% 98.10%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.65% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.00% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.23% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.20% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Tribulus cistoides

Cross-Links

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PubChem 162918063
LOTUS LTS0055401
wikiData Q105187349